Accessing workflow data

Much like the simmate.workflows module, this module brings together all database tables that are linked to workflows and organizes them by application for convenience.

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Loading results

The getting-started tutorials will teach you how to run workflows and access their results. But as a review:

from simmate.workflows.static_energy import mit_workflow

# runs the workflow and returns a status
status = mit_workflow.run(structure=...)

# gives the DatabaseTable where ALL results are stored
mit_workflow.database_table

You can also access a table directly with...

# connects to the database
from simmate.database import connect

from simmate.database.workflow_results import MITStaticEnergy

# NOTE: MITStaticEnergy here is the exact same as database_table in the codeblock
# above this one. These are just two different ways of accessing it.
MITStaticEnergy.objects.filter(...)

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Location of Each Table's Source-code

The code that defines these tables are located in the corresponding simmate.apps module. We make tables accessible here because users often want to search for results by technique -- not by their app name. For example, the results from all static energy calculations that use VASP under MIT project settings can be imported with...

from simmate.database.workflow_results import MITStaticEnergy

Alternatively, this same database table could have been imported with...

from simmate.apps.vasp.database.energy import MITStaticEnergy

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